O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate

C13H24O3S4 — CID 135347211

IUPACO-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate
SMILESCCCCOC(SC(=S)OC(C)C)SC(=S)OC(C)C
InChIInChI=1S/C13H24O3S4/c1-6-7-8-14-13(19-11(17)15-9(2)3)20-12(18)16-10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyBMNUGPSGEHPOQX-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.97
Rot. Bonds8

About O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate

O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate (PubChem CID 135347211) has the molecular formula C13H24O3S4 and a molecular weight of 356.60 g/mol. Its IUPAC name is O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate
PubChem CID135347211
Molecular FormulaC13H24O3S4
Molecular Weight356.60 g/mol
Exact Mass356.06
IUPAC NameO-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate
SMILESCCCCOC(SC(=S)OC(C)C)SC(=S)OC(C)C
InChIInChI=1S/C13H24O3S4/c1-6-7-8-14-13(19-11(17)15-9(2)3)20-12(18)16-10(4)5/h9-10,13H,6-8H2,1-5H3
InChIKeyBMNUGPSGEHPOQX-UHFFFAOYSA-N
XLogP4.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
S-[(1S)-1-butoxyethyl] ethanethioate
CID 129365643
1,1,4,4-tetrabutoxybutane
CID 139887225
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-butoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 88651680
3-(1-butoxyethoxy)propan-1-ol
CID 54457983
1-butoxyethoxymethanol
CID 19047949
CID 54759029
CID 54759029
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
2-propan-2-yloxycarbothioylsulfanylethyl butanoate
CID 13273067

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate (CID 135347211) is O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate is CCCCOC(SC(=S)OC(C)C)SC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate?
The InChIKey is BMNUGPSGEHPOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S4/c1-6-7-8-14-13(19-11(17)15-9(2)3)20-12(18)16-10(4)5/h9-10,13H,6-8H2,1-5H3.
What are the key properties of O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate?
O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate has a molecular weight of 356.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl [butoxy(propan-2-yloxycarbothioylsulfanyl)methyl]sulfanylmethanethioate is sourced from PubChem (CID 135347211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).